============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 24 0.840 25.263 5.143 28.378 -99.200 -91.000 TYR 27 0.840 21.200 9.045 32.161 -99.200 -91.000 HIS 29 0.900 21.263 2.348 37.399 -99.200 -91.000 PHE 30 1.000 13.377 -2.507 32.226 -99.200 -91.000 PHE 44 1.000 22.359 -8.565 11.158 -99.200 -91.000 TYR 54 0.840 14.985 10.137 31.701 -99.200 -91.000 HIS 73 0.900 20.608 -8.719 6.144 -99.200 -91.000 TRP 77 1.040 14.201 -7.362 8.869 -99.200 -91.000 TRP6 77 1.020 13.690 -5.414 10.107 -99.200 -91.000 PHE 100 1.000 12.889 2.115 13.479 -99.200 -91.000 PHE 104 1.000 12.165 -0.586 8.235 -99.200 -91.000 PHE 109 1.000 9.035 -9.722 12.714 -99.200 -91.000 PHE 134 1.000 0.743 7.506 10.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5tD1 VAL 3 HA -0.02 -0.12 0.21 -0.75 4.13 3.45 1r5tD1 VAL 3 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 1r5tD1 VAL 3 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.72 1r5tD1 VAL 3 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1r5tD1 GLY 4 H -0.01 0.09 0.07 -0.55 8.43 8.03 1r5tD1 GLY 4 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 1r5tD1 GLY 4 HA3 -0.00 0.03 0.33 -0.51 4.01 3.85 1r5tD1 GLY 5 H 0.00 0.10 0.18 -0.55 8.43 8.17 1r5tD1 GLY 5 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 1r5tD1 GLY 5 HA3 0.02 0.13 0.58 -0.51 4.01 4.23 1r5tD1 ILE 6 H -0.00 0.80 -0.19 -0.55 8.25 8.31 1r5tD1 ILE 6 HA 0.01 0.20 1.15 -0.75 4.18 4.79 1r5tD1 ILE 6 HB -0.02 0.06 0.00 -0.04 1.89 1.90 1r5tD1 ILE 6 HG12 -0.02 0.10 -0.42 -0.04 1.49 1.11 1r5tD1 ILE 6 HG13 -0.04 -0.07 -0.16 -0.04 1.21 0.90 1r5tD1 ILE 6 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.74 1r5tD1 ILE 6 HD13 0.01 0.10 -0.19 -0.04 0.88 0.76 1r5tD1 GLU 7 H 0.01 0.17 0.08 -0.55 8.60 8.31 1r5tD1 GLU 7 HA 0.00 0.10 0.44 -0.75 4.29 4.07 1r5tD1 GLU 7 HB2 0.00 -0.09 0.11 -0.04 2.09 2.07 1r5tD1 GLU 7 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 1r5tD1 GLU 7 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1r5tD1 GLU 7 HG3 0.01 0.08 0.08 -0.04 2.34 2.47 1r5tD1 ASP 8 H -0.00 0.19 0.20 -0.55 8.40 8.24 1r5tD1 ASP 8 HA -0.01 0.15 0.41 -0.75 4.63 4.43 1r5tD1 ASP 8 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 1r5tD1 ASP 8 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1r5tD1 ARG 9 H -0.00 0.10 -0.22 -0.55 8.46 7.79 1r5tD1 ARG 9 HA -0.01 0.13 0.48 -0.75 4.34 4.19 1r5tD1 ARG 9 HB2 -0.01 0.06 0.05 -0.04 1.90 1.96 1r5tD1 ARG 9 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 1r5tD1 ARG 9 HG2 -0.00 -0.13 -0.01 -0.04 1.67 1.49 1r5tD1 ARG 9 HG3 -0.00 0.07 -0.21 -0.04 1.67 1.49 1r5tD1 ARG 9 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 1r5tD1 ARG 9 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 1r5tD1 GLN 10 H -0.00 0.19 -0.38 -0.55 8.47 7.73 1r5tD1 GLN 10 HA -0.01 0.11 0.48 -0.75 4.36 4.18 1r5tD1 GLN 10 HB2 0.00 0.16 0.06 -0.04 2.15 2.33 1r5tD1 GLN 10 HB3 0.00 0.01 -0.04 -0.04 2.02 1.95 1r5tD1 GLN 10 HG2 0.00 0.06 -0.03 -0.04 2.40 2.39 1r5tD1 GLN 10 HG3 0.00 -0.13 0.01 -0.04 2.39 2.23 1r5tD1 GLN 10 HE21 0.02 0.07 0.02 -0.04 6.97 7.05 1r5tD1 GLN 10 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1r5tD1 LEU 11 H -0.01 0.44 -0.13 -0.55 8.37 8.13 1r5tD1 LEU 11 HA -0.02 0.04 0.32 -0.75 4.35 3.94 1r5tD1 LEU 11 HB2 -0.01 0.10 -0.02 -0.04 1.64 1.66 1r5tD1 LEU 11 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 1r5tD1 LEU 11 HG -0.01 -0.03 -0.23 -0.04 1.64 1.32 1r5tD1 LEU 11 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1r5tD1 LEU 11 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.80 1r5tD1 GLU 12 H -0.01 0.54 -0.19 -0.55 8.60 8.39 1r5tD1 GLU 12 HA -0.01 0.04 0.37 -0.75 4.29 3.93 1r5tD1 GLU 12 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1r5tD1 GLU 12 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 1r5tD1 GLU 12 HG2 -0.01 0.48 0.18 -0.04 2.34 2.96 1r5tD1 GLU 12 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.22 1r5tD1 ALA 13 H -0.01 0.41 -0.32 -0.55 8.40 7.93 1r5tD1 ALA 13 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1r5tD1 ALA 13 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1r5tD1 LEU 14 H -0.02 0.55 -0.33 -0.55 8.37 8.02 1r5tD1 LEU 14 HA -0.02 -0.01 0.29 -0.75 4.35 3.86 1r5tD1 LEU 14 HB2 -0.02 0.15 0.13 -0.04 1.64 1.87 1r5tD1 LEU 14 HB3 -0.02 -0.06 -0.18 -0.04 1.64 1.35 1r5tD1 LEU 14 HG -0.01 0.07 -0.12 -0.04 1.64 1.54 1r5tD1 LEU 14 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.61 1r5tD1 LEU 14 HD23 -0.01 -0.01 -0.32 -0.04 0.89 0.51 1r5tD1 LYS 15 H -0.02 0.63 -0.13 -0.55 8.42 8.35 1r5tD1 LYS 15 HA -0.02 -0.02 0.34 -0.75 4.32 3.87 1r5tD1 LYS 15 HB2 -0.01 0.11 0.10 -0.04 1.87 2.02 1r5tD1 LYS 15 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1r5tD1 LYS 15 HG2 -0.01 -0.08 -0.04 -0.04 1.46 1.29 1r5tD1 LYS 15 HG3 -0.01 0.26 0.02 -0.04 1.46 1.68 1r5tD1 LYS 15 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1r5tD1 LYS 15 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1r5tD1 LYS 15 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.80 1r5tD1 LYS 15 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.79 1r5tD1 ARG 16 H -0.02 0.49 -0.28 -0.55 8.46 8.10 1r5tD1 ARG 16 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1r5tD1 ARG 16 HB2 -0.02 0.13 0.15 -0.04 1.90 2.12 1r5tD1 ARG 16 HB3 -0.02 -0.04 -0.07 -0.04 1.80 1.63 1r5tD1 ARG 16 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 1r5tD1 ARG 16 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 1r5tD1 ARG 16 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 1r5tD1 ARG 16 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1r5tD1 ALA 17 H -0.02 0.58 -0.16 -0.55 8.40 8.25 1r5tD1 ALA 17 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1r5tD1 ALA 17 HB3 -0.03 0.02 0.01 -0.04 1.41 1.36 1r5tD1 ALA 18 H -0.02 0.56 -0.29 -0.55 8.40 8.10 1r5tD1 ALA 18 HA -0.02 -0.04 0.14 -0.75 4.34 3.67 1r5tD1 ALA 18 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.28 1r5tD1 LEU 19 H -0.02 0.52 -0.17 -0.55 8.37 8.14 1r5tD1 LEU 19 HA -0.03 0.02 0.33 -0.75 4.35 3.92 1r5tD1 LEU 19 HB2 -0.02 0.09 0.14 -0.04 1.64 1.80 1r5tD1 LEU 19 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.52 1r5tD1 LEU 19 HG -0.02 0.07 0.01 -0.04 1.64 1.66 1r5tD1 LEU 19 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1r5tD1 LEU 19 HD23 -0.03 -0.03 -0.18 -0.04 0.89 0.61 1r5tD1 LYS 20 H -0.02 0.48 -0.20 -0.55 8.42 8.12 1r5tD1 LYS 20 HA -0.02 0.08 0.50 -0.75 4.32 4.12 1r5tD1 LYS 20 HB2 -0.02 -0.06 0.07 -0.04 1.87 1.83 1r5tD1 LYS 20 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 1r5tD1 LYS 20 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.30 1r5tD1 LYS 20 HG3 -0.03 0.21 0.05 -0.04 1.46 1.65 1r5tD1 LYS 20 HD2 -0.02 -0.06 -0.21 -0.04 1.69 1.35 1r5tD1 LYS 20 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.47 1r5tD1 LYS 20 HE2 -0.02 0.04 -0.61 -0.04 2.99 2.35 1r5tD1 LYS 20 HE3 -0.03 -0.06 -0.15 -0.04 2.99 2.71 1r5tD1 ALA 21 H -0.03 0.42 -0.39 -0.55 8.40 7.87 1r5tD1 ALA 21 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1r5tD1 ALA 21 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1r5tD1 CYS 22 H -0.03 0.42 -0.40 -0.55 8.50 7.94 1r5tD1 CYS 22 HA -0.03 0.03 0.17 -0.75 4.58 4.00 1r5tD1 CYS 22 HB2 -0.07 -0.14 -0.15 -0.04 2.97 2.57 1r5tD1 CYS 22 HB3 -0.06 0.02 -0.10 -0.04 2.97 2.79 1r5tD1 GLU 23 H -0.02 0.44 -0.68 -0.55 8.60 7.79 1r5tD1 GLU 23 HA -0.01 0.07 0.48 -0.75 4.29 4.07 1r5tD1 GLU 23 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 1r5tD1 GLU 23 HB3 -0.02 0.00 0.08 -0.04 1.99 2.02 1r5tD1 GLU 23 HG2 -0.01 0.43 0.11 -0.04 2.34 2.82 1r5tD1 GLU 23 HG3 -0.01 -0.02 -0.30 -0.04 2.34 1.98 1r5tD1 LEU 24 H -0.01 0.55 -0.19 -0.55 8.37 8.17 1r5tD1 LEU 24 HA 0.01 0.11 0.56 -0.75 4.35 4.27 1r5tD1 LEU 24 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 1r5tD1 LEU 24 HB3 0.01 -0.05 0.09 -0.04 1.64 1.64 1r5tD1 LEU 24 HG -0.01 0.04 0.02 -0.04 1.64 1.65 1r5tD1 LEU 24 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1r5tD1 LEU 24 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 1r5tD1 SER 25 H 0.01 0.23 -0.52 -0.55 8.46 7.63 1r5tD1 SER 25 HA 0.04 0.11 0.38 -0.75 4.49 4.26 1r5tD1 SER 25 HB2 -0.01 -0.10 0.19 -0.04 3.95 3.99 1r5tD1 SER 25 HB3 -0.01 0.21 0.11 -0.04 3.93 4.21 1r5tD1 TYR 26 H 0.13 0.64 0.32 -0.55 8.29 8.83 1r5tD1 TYR 26 HA 0.01 0.16 0.86 -0.75 4.56 4.83 1r5tD1 TYR 26 HB2 0.01 0.12 0.10 -0.04 3.06 3.24 1r5tD1 TYR 26 HB3 0.02 -0.06 0.37 -0.04 2.98 3.26 1r5tD1 TYR 26 HD2 0.03 0.03 0.10 -0.04 7.15 7.27 1r5tD1 TYR 26 HE2 0.08 0.04 -0.03 -0.04 6.85 6.90 1r5tD1 SER 27 H -0.19 0.28 -0.14 -0.55 8.46 7.86 1r5tD1 SER 27 HA -0.20 0.08 0.79 -0.75 4.49 4.40 1r5tD1 SER 27 HB2 -0.05 -0.27 0.11 -0.04 3.95 3.70 1r5tD1 SER 27 HB3 -0.03 0.12 -0.18 -0.04 3.93 3.80 1r5tD1 PRO 28 HA -0.44 0.17 0.48 -0.51 4.44 4.15 1r5tD1 PRO 28 HB2 -0.49 0.07 0.03 -0.04 2.28 1.85 1r5tD1 PRO 28 HB3 -0.32 0.06 0.07 -0.04 2.02 1.79 1r5tD1 PRO 28 HG2 -0.99 0.01 -0.11 -0.04 2.03 0.90 1r5tD1 PRO 28 HG3 -0.59 0.09 -0.03 -0.04 2.03 1.46 1r5tD1 PRO 28 HD2 -0.82 0.12 -0.13 -0.04 3.68 2.81 1r5tD1 PRO 28 HD3 -1.20 0.13 -0.06 -0.04 3.65 2.49 1r5tD1 TYR 29 H -0.18 -0.06 -0.40 -0.55 8.29 7.10 1r5tD1 TYR 29 HA -0.17 0.26 0.77 -0.75 4.56 4.67 1r5tD1 TYR 29 HB2 -0.21 -0.09 0.02 -0.04 3.06 2.74 1r5tD1 TYR 29 HB3 0.00 0.06 -0.02 -0.04 2.98 2.98 1r5tD1 TYR 29 HD2 -0.04 -0.02 -0.09 -0.04 7.15 6.96 1r5tD1 TYR 29 HE2 0.03 0.04 -0.16 -0.04 6.85 6.72 1r5tD1 SER 30 H -0.10 -0.04 0.01 -0.55 8.46 7.78 1r5tD1 SER 30 HA -0.00 0.26 0.79 -0.75 4.49 4.79 1r5tD1 SER 30 HB2 -0.02 0.05 0.10 -0.04 3.95 4.05 1r5tD1 SER 30 HB3 -0.11 0.00 0.05 -0.04 3.93 3.84 1r5tD1 HIS 31 H -0.22 0.21 -0.05 -0.55 8.41 7.80 1r5tD1 HIS 31 HA -0.02 0.17 0.30 -0.75 4.63 4.33 1r5tD1 HIS 31 HB2 0.03 0.26 -0.06 -0.04 3.26 3.45 1r5tD1 HIS 31 HB3 0.01 -0.05 0.16 -0.04 3.20 3.28 1r5tD1 HIS 31 HD2 -0.00 0.03 -0.25 -0.04 6.97 6.70 1r5tD1 HIS 31 HE1 -0.08 -0.05 0.02 -0.04 7.75 7.60 1r5tD1 PHE 32 H 0.17 -0.11 -0.63 -0.55 8.34 7.22 1r5tD1 PHE 32 HA 0.01 0.15 0.64 -0.75 4.62 4.67 1r5tD1 PHE 32 HB2 -0.00 0.12 -0.03 -0.04 3.15 3.19 1r5tD1 PHE 32 HB3 -0.03 -0.10 0.08 -0.04 3.06 2.97 1r5tD1 PHE 32 HD2 -0.00 0.03 -0.06 -0.04 7.28 7.20 1r5tD1 PHE 32 HE2 -0.00 0.05 -0.16 -0.04 7.38 7.22 1r5tD1 PHE 32 HZ 0.00 -0.02 -0.10 -0.04 7.32 7.16 1r5tD1 ARG 33 H -0.24 0.25 0.17 -0.55 8.46 8.09 1r5tD1 ARG 33 HA -0.08 0.07 0.82 -0.75 4.34 4.40 1r5tD1 ARG 33 HB2 -0.13 -0.01 0.12 -0.04 1.90 1.84 1r5tD1 ARG 33 HB3 -0.08 0.15 0.06 -0.04 1.80 1.89 1r5tD1 ARG 33 HG2 -0.03 -0.07 -0.18 -0.04 1.67 1.35 1r5tD1 ARG 33 HG3 -0.04 0.06 -0.07 -0.04 1.67 1.59 1r5tD1 ARG 33 HD2 -0.02 0.20 0.02 -0.04 3.22 3.38 1r5tD1 ARG 33 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1r5tD1 VAL 34 H -0.07 0.13 0.28 -0.55 8.24 8.03 1r5tD1 VAL 34 HA -0.15 0.39 1.10 -0.75 4.13 4.72 1r5tD1 VAL 34 HB 0.00 -0.19 0.11 -0.04 2.12 2.01 1r5tD1 VAL 34 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1r5tD1 VAL 34 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1r5tD1 GLY 35 H -0.05 0.70 0.37 -0.55 8.43 8.91 1r5tD1 GLY 35 HA2 -0.03 0.26 1.04 -0.51 4.01 4.77 1r5tD1 GLY 35 HA3 -0.03 0.21 0.36 -0.51 4.01 4.03 1r5tD1 CYS 36 H -0.02 0.66 0.37 -0.55 8.50 8.96 1r5tD1 CYS 36 HA -0.01 0.31 1.01 -0.75 4.58 5.14 1r5tD1 CYS 36 HB2 -0.00 -0.13 -0.32 -0.04 2.97 2.47 1r5tD1 CYS 36 HB3 -0.02 0.00 -0.30 -0.04 2.97 2.61 1r5tD1 SER 37 H -0.00 0.56 0.39 -0.55 8.46 8.86 1r5tD1 SER 37 HA -0.02 0.37 1.11 -0.75 4.49 5.20 1r5tD1 SER 37 HB2 -0.02 0.03 0.02 -0.04 3.95 3.94 1r5tD1 SER 37 HB3 -0.02 -0.03 -0.26 -0.04 3.93 3.58 1r5tD1 ILE 38 H -0.02 0.64 0.38 -0.55 8.25 8.71 1r5tD1 ILE 38 HA 0.01 0.27 1.19 -0.75 4.18 4.90 1r5tD1 ILE 38 HB -0.27 -0.02 0.03 -0.04 1.89 1.59 1r5tD1 ILE 38 HG12 -0.01 0.05 -0.09 -0.04 1.49 1.40 1r5tD1 ILE 38 HG13 -0.09 -0.12 -0.50 -0.04 1.21 0.45 1r5tD1 ILE 38 HG23 -0.41 0.02 -0.17 -0.04 0.93 0.32 1r5tD1 ILE 38 HD13 -0.45 0.02 -0.27 -0.04 0.88 0.14 1r5tD1 LEU 39 H 0.06 0.62 0.33 -0.55 8.37 8.83 1r5tD1 LEU 39 HA 0.02 0.23 0.86 -0.75 4.35 4.70 1r5tD1 LEU 39 HB2 0.02 0.00 -0.04 -0.04 1.64 1.58 1r5tD1 LEU 39 HB3 0.07 -0.10 0.17 -0.04 1.64 1.73 1r5tD1 LEU 39 HG 0.06 0.16 -0.14 -0.04 1.64 1.67 1r5tD1 LEU 39 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1r5tD1 LEU 39 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1r5tD1 THR 40 H 0.01 0.57 0.31 -0.55 8.28 8.63 1r5tD1 THR 40 HA 0.10 0.14 0.65 -0.75 4.39 4.52 1r5tD1 THR 40 HB -0.08 -0.00 0.14 -0.04 4.32 4.34 1r5tD1 THR 40 HG23 -0.41 0.09 -0.00 -0.04 1.22 0.85 1r5tD1 ASN 41 H 0.21 0.26 0.09 -0.55 8.53 8.54 1r5tD1 ASN 41 HA 0.12 0.11 0.44 -0.75 4.76 4.68 1r5tD1 ASN 41 HB2 0.15 0.19 0.27 -0.04 2.88 3.45 1r5tD1 ASN 41 HB3 0.13 -0.05 0.05 -0.04 2.79 2.89 1r5tD1 ASN 41 HD21 0.06 -0.02 0.03 -0.04 7.03 7.05 1r5tD1 ASN 41 HD22 0.08 -0.01 -0.11 -0.04 7.74 7.66 1r5tD1 ASN 42 H 0.11 -0.04 -0.46 -0.55 8.53 7.58 1r5tD1 ASN 42 HA 0.09 0.13 0.38 -0.75 4.76 4.60 1r5tD1 ASN 42 HB2 0.21 0.00 0.04 -0.04 2.88 3.09 1r5tD1 ASN 42 HB3 0.08 -0.07 -0.06 -0.04 2.79 2.70 1r5tD1 ASN 42 HD21 0.15 0.02 -0.01 -0.04 7.03 7.14 1r5tD1 ASN 42 HD22 0.34 0.01 -0.03 -0.04 7.74 8.02 1r5tD1 ASP 43 H 0.06 0.70 -0.52 -0.55 8.40 8.09 1r5tD1 ASP 43 HA 0.03 0.02 0.26 -0.75 4.63 4.18 1r5tD1 ASP 43 HB2 0.02 0.22 0.10 -0.04 2.71 3.01 1r5tD1 ASP 43 HB3 0.01 -0.10 0.18 -0.04 2.70 2.76 1r5tD1 VAL 44 H 0.01 -0.01 -0.10 -0.55 8.24 7.59 1r5tD1 VAL 44 HA -0.06 0.19 0.79 -0.75 4.13 4.30 1r5tD1 VAL 44 HB 0.03 -0.11 0.00 -0.04 2.12 2.00 1r5tD1 VAL 44 HG13 -0.29 0.03 -0.12 -0.04 0.97 0.54 1r5tD1 VAL 44 HG23 0.04 0.04 -0.17 -0.04 0.95 0.82 1r5tD1 ILE 45 H -0.15 0.18 0.13 -0.55 8.25 7.86 1r5tD1 ILE 45 HA -0.02 0.33 1.06 -0.75 4.18 4.79 1r5tD1 ILE 45 HB -0.10 -0.01 0.07 -0.04 1.89 1.81 1r5tD1 ILE 45 HG12 -0.02 0.01 -0.19 -0.04 1.49 1.25 1r5tD1 ILE 45 HG13 -0.04 -0.05 -0.25 -0.04 1.21 0.83 1r5tD1 ILE 45 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 1r5tD1 ILE 45 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.61 1r5tD1 PHE 46 H 0.09 0.54 0.41 -0.55 8.34 8.82 1r5tD1 PHE 46 HA -0.09 0.18 0.91 -0.75 4.62 4.87 1r5tD1 PHE 46 HB2 -0.22 -0.03 0.10 -0.04 3.15 2.96 1r5tD1 PHE 46 HB3 -0.14 0.05 0.03 -0.04 3.06 2.96 1r5tD1 PHE 46 HD2 -0.16 0.02 -0.16 -0.04 7.28 6.94 1r5tD1 PHE 46 HE2 -0.18 -0.02 -0.09 -0.04 7.38 7.05 1r5tD1 PHE 46 HZ 0.11 0.02 -0.04 -0.04 7.32 7.37 1r5tD1 THR 47 H 0.04 0.24 0.22 -0.55 8.28 8.23 1r5tD1 THR 47 HA -0.01 0.30 1.25 -0.75 4.39 5.17 1r5tD1 THR 47 HB -0.02 0.06 0.11 -0.04 4.32 4.42 1r5tD1 THR 47 HG23 -0.04 -0.02 -0.26 -0.04 1.22 0.86 1r5tD1 GLY 48 H -0.02 0.67 0.45 -0.55 8.43 8.98 1r5tD1 GLY 48 HA2 -0.01 0.18 0.69 -0.51 4.01 4.35 1r5tD1 GLY 48 HA3 -0.03 -0.05 0.22 -0.51 4.01 3.64 1r5tD1 ALA 49 H -0.01 0.31 0.20 -0.55 8.40 8.36 1r5tD1 ALA 49 HA -0.01 0.23 0.85 -0.75 4.34 4.66 1r5tD1 ALA 49 HB3 0.00 0.08 -0.13 -0.04 1.41 1.33 1r5tD1 ASN 50 H 0.00 0.22 0.27 -0.55 8.53 8.47 1r5tD1 ASN 50 HA 0.01 0.19 0.43 -0.75 4.76 4.64 1r5tD1 ASN 50 HB2 0.03 0.08 0.05 -0.04 2.88 3.00 1r5tD1 ASN 50 HB3 0.03 -0.26 0.16 -0.04 2.79 2.68 1r5tD1 ASN 50 HD21 0.05 0.51 0.16 -0.04 7.03 7.71 1r5tD1 ASN 50 HD22 0.05 -0.07 -0.02 -0.04 7.74 7.66 1r5tD1 VAL 51 H 0.03 0.69 0.34 -0.55 8.24 8.75 1r5tD1 VAL 51 HA 0.18 0.16 1.06 -0.75 4.13 4.78 1r5tD1 VAL 51 HB 0.05 -0.05 0.27 -0.04 2.12 2.34 1r5tD1 VAL 51 HG13 0.11 0.01 -0.03 -0.04 0.97 1.02 1r5tD1 VAL 51 HG23 0.05 0.03 -0.07 -0.04 0.95 0.93 1r5tD1 GLU 52 H 0.17 0.73 0.34 -0.55 8.60 9.29 1r5tD1 GLU 52 HA 0.01 0.08 0.78 -0.75 4.29 4.41 1r5tD1 GLU 52 HB2 0.06 -0.04 0.07 -0.04 2.09 2.13 1r5tD1 GLU 52 HB3 -0.09 -0.03 0.12 -0.04 1.99 1.96 1r5tD1 GLU 52 HG2 -0.03 0.01 -0.09 -0.04 2.34 2.19 1r5tD1 GLU 52 HG3 -0.02 0.25 0.17 -0.04 2.34 2.70 1r5tD1 ASN 53 H -0.14 0.25 0.08 -0.55 8.53 8.18 1r5tD1 ASN 53 HA 0.13 0.15 0.63 -0.75 4.76 4.92 1r5tD1 ASN 53 HB2 0.05 0.19 -0.34 -0.04 2.88 2.74 1r5tD1 ASN 53 HB3 -0.01 0.07 -0.17 -0.04 2.79 2.64 1r5tD1 ASN 53 HD21 0.04 -0.00 0.03 -0.04 7.03 7.05 1r5tD1 ASN 53 HD22 0.05 0.12 0.01 -0.04 7.74 7.88 1r5tD1 ALA 54 H 0.00 0.20 0.08 -0.55 8.40 8.14 1r5tD1 ALA 54 HA -0.54 0.07 0.35 -0.75 4.34 3.47 1r5tD1 ALA 54 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1r5tD1 SER 55 H -0.03 0.07 -0.35 -0.55 8.46 7.60 1r5tD1 SER 55 HA -0.04 0.15 0.70 -0.75 4.49 4.54 1r5tD1 SER 55 HB2 -0.01 0.07 0.05 -0.04 3.95 4.01 1r5tD1 SER 55 HB3 0.00 -0.01 0.13 -0.04 3.93 4.02 1r5tD1 TYR 56 H 0.10 0.26 0.12 -0.55 8.29 8.23 1r5tD1 TYR 56 HA -0.11 0.07 0.32 -0.75 4.56 4.08 1r5tD1 TYR 56 HB2 -0.05 -0.01 0.11 -0.04 3.06 3.07 1r5tD1 TYR 56 HB3 -0.05 0.01 0.04 -0.04 2.98 2.94 1r5tD1 TYR 56 HD2 -0.13 0.01 -0.03 -0.04 7.15 6.95 1r5tD1 TYR 56 HE2 -0.15 0.02 0.01 -0.04 6.85 6.68 1r5tD1 SER 57 H 0.06 0.03 -0.40 -0.55 8.46 7.61 1r5tD1 SER 57 HA 0.04 0.07 0.38 -0.75 4.49 4.23 1r5tD1 SER 57 HB2 0.02 -0.03 0.06 -0.04 3.95 3.97 1r5tD1 SER 57 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 1r5tD1 ASN 58 H 0.03 0.51 -0.24 -0.55 8.53 8.29 1r5tD1 ASN 58 HA 0.02 0.12 0.53 -0.75 4.76 4.68 1r5tD1 ASN 58 HB2 0.01 0.06 0.08 -0.04 2.88 3.00 1r5tD1 ASN 58 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 1r5tD1 ASN 58 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1r5tD1 ASN 58 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1r5tD1 CYS 59 H 0.00 0.39 -0.34 -0.55 8.50 8.00 1r5tD1 CYS 59 HA 0.00 0.16 0.52 -0.75 4.58 4.51 1r5tD1 CYS 59 HB2 -0.04 0.05 0.10 -0.04 2.97 3.04 1r5tD1 CYS 59 HB3 -0.04 -0.06 -0.04 -0.04 2.97 2.79 1r5tD1 ILE 60 H 0.01 0.67 0.38 -0.55 8.25 8.77 1r5tD1 ILE 60 HA -0.02 0.12 0.93 -0.75 4.18 4.45 1r5tD1 ILE 60 HB -0.00 0.00 0.23 -0.04 1.89 2.08 1r5tD1 ILE 60 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.38 1r5tD1 ILE 60 HG13 0.01 0.21 -0.09 -0.04 1.21 1.29 1r5tD1 ILE 60 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.75 1r5tD1 ILE 60 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 1r5tD1 CYS 61 H -0.03 0.13 0.08 -0.55 8.50 8.12 1r5tD1 CYS 61 HA 0.01 0.13 0.46 -0.75 4.58 4.42 1r5tD1 CYS 61 HB2 -0.02 -0.08 0.03 -0.04 2.97 2.86 1r5tD1 CYS 61 HB3 0.01 -0.09 0.09 -0.04 2.97 2.94 1r5tD1 ALA 62 H 0.01 0.15 0.02 -0.55 8.40 8.04 1r5tD1 ALA 62 HA -0.02 0.23 -0.10 -0.75 4.34 3.70 1r5tD1 ALA 62 HB3 -0.01 0.06 -0.27 -0.04 1.41 1.16 1r5tD1 GLU 63 H -0.01 0.05 -0.21 -0.55 8.60 7.89 1r5tD1 GLU 63 HA -0.01 0.13 0.23 -0.75 4.29 3.88 1r5tD1 GLU 63 HB2 0.00 -0.11 -0.04 -0.04 2.09 1.91 1r5tD1 GLU 63 HB3 0.05 0.12 -0.11 -0.04 1.99 2.00 1r5tD1 GLU 63 HG2 0.07 0.09 -0.09 -0.04 2.34 2.37 1r5tD1 GLU 63 HG3 0.04 0.08 -0.08 -0.04 2.34 2.33 1r5tD1 ARG 64 H -0.11 0.01 -0.44 -0.55 8.46 7.37 1r5tD1 ARG 64 HA -0.39 0.10 0.40 -0.75 4.34 3.69 1r5tD1 ARG 64 HB2 -0.20 -0.04 0.02 -0.04 1.90 1.64 1r5tD1 ARG 64 HB3 -0.40 0.09 -0.06 -0.04 1.80 1.40 1r5tD1 ARG 64 HG2 -1.35 0.09 -0.03 -0.04 1.67 0.33 1r5tD1 ARG 64 HG3 -0.28 -0.13 -0.07 -0.04 1.67 1.15 1r5tD1 ARG 64 HD2 -0.25 0.10 -0.03 -0.04 3.22 3.01 1r5tD1 ARG 64 HD3 -0.09 0.07 -0.09 -0.04 3.22 3.07 1r5tD1 SER 65 H -0.09 0.38 -0.27 -0.55 8.46 7.94 1r5tD1 SER 65 HA -0.07 0.06 0.45 -0.75 4.49 4.17 1r5tD1 SER 65 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.01 1r5tD1 SER 65 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 1r5tD1 ALA 66 H -0.08 0.55 -0.25 -0.55 8.40 8.08 1r5tD1 ALA 66 HA -0.06 0.12 0.09 -0.75 4.34 3.74 1r5tD1 ALA 66 HB3 -0.08 0.03 -0.16 -0.04 1.41 1.15 1r5tD1 MET 67 H -0.15 0.40 -0.28 -0.55 8.47 7.90 1r5tD1 MET 67 HA -0.47 0.02 0.39 -0.75 4.52 3.71 1r5tD1 MET 67 HB2 -0.09 0.03 0.08 -0.04 2.15 2.12 1r5tD1 MET 67 HB3 0.23 0.01 -0.05 -0.04 2.03 2.18 1r5tD1 MET 67 HG2 -0.22 -0.03 -0.07 -0.04 2.63 2.27 1r5tD1 MET 67 HG3 -0.05 0.21 -0.03 -0.04 2.56 2.65 1r5tD1 MET 67 HE3 0.02 -0.02 -0.30 -0.04 2.10 1.77 1r5tD1 ILE 68 H -0.11 0.56 -0.23 -0.55 8.25 7.93 1r5tD1 ILE 68 HA 0.01 -0.00 0.34 -0.75 4.18 3.77 1r5tD1 ILE 68 HB -0.05 0.17 0.19 -0.04 1.89 2.16 1r5tD1 ILE 68 HG12 -0.10 0.30 0.10 -0.04 1.49 1.74 1r5tD1 ILE 68 HG13 -0.02 -0.05 0.01 -0.04 1.21 1.10 1r5tD1 ILE 68 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1r5tD1 ILE 68 HD13 0.12 -0.02 -0.02 -0.04 0.88 0.92 1r5tD1 GLN 69 H -0.08 0.50 -0.22 -0.55 8.47 8.12 1r5tD1 GLN 69 HA -0.02 0.01 0.37 -0.75 4.36 3.96 1r5tD1 GLN 69 HB2 -0.03 0.13 0.14 -0.04 2.15 2.35 1r5tD1 GLN 69 HB3 0.18 -0.07 0.03 -0.04 2.02 2.12 1r5tD1 GLN 69 HG2 -0.01 -0.02 0.09 -0.04 2.40 2.43 1r5tD1 GLN 69 HG3 0.01 0.10 0.04 -0.04 2.39 2.50 1r5tD1 GLN 69 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1r5tD1 GLN 69 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1r5tD1 VAL 70 H -0.38 0.52 -0.15 -0.55 8.24 7.68 1r5tD1 VAL 70 HA -1.37 -0.01 0.39 -0.75 4.13 2.38 1r5tD1 VAL 70 HB -0.73 0.10 0.14 -0.04 2.12 1.58 1r5tD1 VAL 70 HG13 -0.71 0.01 -0.10 -0.04 0.97 0.12 1r5tD1 VAL 70 HG23 -0.83 0.05 -0.01 -0.04 0.95 0.11 1r5tD1 LEU 71 H -0.17 0.74 -0.05 -0.55 8.37 8.34 1r5tD1 LEU 71 HA 0.01 0.03 0.34 -0.75 4.35 3.97 1r5tD1 LEU 71 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 1r5tD1 LEU 71 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.48 1r5tD1 LEU 71 HG 0.02 0.07 0.04 -0.04 1.64 1.74 1r5tD1 LEU 71 HD13 -0.21 -0.03 -0.12 -0.04 0.93 0.53 1r5tD1 LEU 71 HD23 -0.29 0.01 -0.04 -0.04 0.89 0.53 1r5tD1 MET 72 H -0.06 0.73 -0.13 -0.55 8.47 8.46 1r5tD1 MET 72 HA -0.00 0.02 0.47 -0.75 4.52 4.26 1r5tD1 MET 72 HB2 -0.01 0.11 0.09 -0.04 2.15 2.31 1r5tD1 MET 72 HB3 0.01 -0.07 0.09 -0.04 2.03 2.02 1r5tD1 MET 72 HG2 -0.00 0.17 0.06 -0.04 2.63 2.82 1r5tD1 MET 72 HG3 0.01 -0.07 -0.01 -0.04 2.56 2.44 1r5tD1 MET 72 HE3 0.02 0.01 -0.16 -0.04 2.10 1.93 1r5tD1 ALA 73 H -0.08 0.31 -0.58 -0.55 8.40 7.52 1r5tD1 ALA 73 HA 0.05 0.07 0.65 -0.75 4.34 4.36 1r5tD1 ALA 73 HB3 0.16 0.02 0.11 -0.04 1.41 1.65 1r5tD1 GLY 74 H -0.04 0.36 -0.43 -0.55 8.43 7.78 1r5tD1 GLY 74 HA2 -0.05 0.05 0.27 -0.51 4.01 3.76 1r5tD1 GLY 74 HA3 -0.12 0.10 0.64 -0.51 4.01 4.12 1r5tD1 HIS 75 H 0.02 0.48 -0.02 -0.55 8.41 8.35 1r5tD1 HIS 75 HA 0.08 0.11 0.79 -0.75 4.63 4.86 1r5tD1 HIS 75 HB2 -0.00 0.02 0.11 -0.04 3.26 3.35 1r5tD1 HIS 75 HB3 0.23 -0.06 0.06 -0.04 3.20 3.39 1r5tD1 HIS 75 HD2 0.11 -0.05 0.01 -0.04 6.97 6.99 1r5tD1 HIS 75 HE1 0.26 0.03 -0.05 -0.04 7.75 7.95 1r5tD1 ARG 76 H 0.06 0.26 0.02 -0.55 8.46 8.25 1r5tD1 ARG 76 HA 0.04 0.19 0.74 -0.75 4.34 4.56 1r5tD1 ARG 76 HB2 0.02 0.00 0.06 -0.04 1.90 1.94 1r5tD1 ARG 76 HB3 0.05 0.01 0.15 -0.04 1.80 1.97 1r5tD1 ARG 76 HG2 0.03 0.01 -0.05 -0.04 1.67 1.62 1r5tD1 ARG 76 HG3 0.02 -0.01 -0.20 -0.04 1.67 1.44 1r5tD1 ARG 76 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 1r5tD1 ARG 76 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1r5tD1 SER 77 H 0.06 0.17 -0.15 -0.55 8.46 7.99 1r5tD1 SER 77 HA -0.40 0.26 0.58 -0.75 4.49 4.18 1r5tD1 SER 77 HB2 -0.11 -0.03 0.16 -0.04 3.95 3.93 1r5tD1 SER 77 HB3 -0.08 0.13 -0.22 -0.04 3.93 3.72 1r5tD1 GLY 78 H -0.16 0.23 0.18 -0.55 8.43 8.14 1r5tD1 GLY 78 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 1r5tD1 GLY 78 HA3 0.08 0.04 0.47 -0.51 4.01 4.09 1r5tD1 TRP 79 H -0.16 0.10 -0.18 -0.55 7.97 7.18 1r5tD1 TRP 79 HA 0.07 -0.04 0.51 -0.75 4.62 4.42 1r5tD1 TRP 79 HB2 -0.14 -0.02 -0.05 -0.04 3.23 2.97 1r5tD1 TRP 79 HB3 0.13 0.05 -0.00 -0.04 3.23 3.37 1r5tD1 TRP 79 HD1 -0.01 -0.10 -0.22 -0.04 7.22 6.85 1r5tD1 TRP 79 HE1 -0.08 0.41 -0.12 -0.04 10.20 10.37 1r5tD1 TRP 79 HE3 -0.31 -0.03 -0.13 -0.04 7.59 7.08 1r5tD1 TRP 79 HZ2 -0.42 0.09 -0.03 -0.04 7.44 7.04 1r5tD1 TRP 79 HZ3 -0.01 -0.04 -0.08 -0.04 7.13 6.96 1r5tD1 TRP 79 HH2 -0.45 -0.01 -0.06 -0.04 7.19 6.64 1r5tD1 LYS 80 H 0.32 0.65 0.30 -0.55 8.42 9.14 1r5tD1 LYS 80 HA 0.27 0.18 0.87 -0.75 4.32 4.89 1r5tD1 LYS 80 HB2 0.12 -0.03 -0.01 -0.04 1.87 1.90 1r5tD1 LYS 80 HB3 0.09 -0.00 -0.01 -0.04 1.79 1.82 1r5tD1 LYS 80 HG2 0.13 0.01 -0.07 -0.04 1.46 1.49 1r5tD1 LYS 80 HG3 0.15 -0.01 -0.25 -0.04 1.46 1.31 1r5tD1 LYS 80 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 1r5tD1 LYS 80 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 1r5tD1 LYS 80 HE2 0.07 -0.04 0.07 -0.04 2.99 3.05 1r5tD1 LYS 80 HE3 0.08 -0.02 0.21 -0.04 2.99 3.23 1r5tD1 CYS 81 H 0.28 0.24 0.26 -0.55 8.50 8.73 1r5tD1 CYS 81 HA -0.65 0.30 0.59 -0.75 4.58 4.06 1r5tD1 CYS 81 HB2 -0.09 0.19 -0.25 -0.04 2.97 2.78 1r5tD1 CYS 81 HB3 -0.03 -0.13 -0.14 -0.04 2.97 2.63 1r5tD1 MET 82 H -0.24 0.50 0.31 -0.55 8.47 8.50 1r5tD1 MET 82 HA 0.08 0.28 1.05 -0.75 4.52 5.17 1r5tD1 MET 82 HB2 0.45 -0.00 -0.07 -0.04 2.15 2.48 1r5tD1 MET 82 HB3 0.25 0.01 0.09 -0.04 2.03 2.34 1r5tD1 MET 82 HG2 0.09 -0.00 -0.38 -0.04 2.63 2.29 1r5tD1 MET 82 HG3 0.09 0.06 -0.02 -0.04 2.56 2.65 1r5tD1 MET 82 HE3 0.16 0.01 -0.11 -0.04 2.10 2.12 1r5tD1 VAL 83 H 0.02 0.63 0.38 -0.55 8.24 8.72 1r5tD1 VAL 83 HA -0.00 0.30 1.12 -0.75 4.13 4.79 1r5tD1 VAL 83 HB -0.01 -0.01 0.00 -0.04 2.12 2.06 1r5tD1 VAL 83 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1r5tD1 VAL 83 HG23 -0.02 -0.02 -0.24 -0.04 0.95 0.63 1r5tD1 ILE 84 H 0.01 0.75 0.43 -0.55 8.25 8.90 1r5tD1 ILE 84 HA 0.01 0.21 1.10 -0.75 4.18 4.74 1r5tD1 ILE 84 HB 0.03 0.09 0.15 -0.04 1.89 2.12 1r5tD1 ILE 84 HG12 0.04 -0.05 -0.17 -0.04 1.49 1.27 1r5tD1 ILE 84 HG13 0.05 0.01 -0.38 -0.04 1.21 0.85 1r5tD1 ILE 84 HG23 0.03 -0.04 -0.18 -0.04 0.93 0.70 1r5tD1 ILE 84 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 1r5tD1 CYS 85 H -0.01 0.79 0.31 -0.55 8.50 9.03 1r5tD1 CYS 85 HA -0.02 0.18 0.92 -0.75 4.58 4.90 1r5tD1 CYS 85 HB2 -0.02 -0.06 -0.22 -0.04 2.97 2.63 1r5tD1 CYS 85 HB3 -0.03 -0.00 0.05 -0.04 2.97 2.94 1r5tD1 GLY 86 H -0.01 0.41 0.20 -0.55 8.43 8.48 1r5tD1 GLY 86 HA2 -0.12 0.10 0.76 -0.51 4.01 4.23 1r5tD1 GLY 86 HA3 0.00 -0.04 0.37 -0.51 4.01 3.84 1r5tD1 ASP 87 H -0.91 0.09 0.09 -0.55 8.40 7.13 1r5tD1 ASP 87 HA -0.24 0.20 0.68 -0.75 4.63 4.52 1r5tD1 ASP 87 HB2 -1.28 0.08 0.15 -0.04 2.71 1.61 1r5tD1 ASP 87 HB3 -0.85 -0.04 0.23 -0.04 2.70 2.00 1r5tD1 SER 88 H -0.00 0.19 -0.67 -0.55 8.46 7.44 1r5tD1 SER 88 HA 0.14 0.16 0.87 -0.75 4.49 4.90 1r5tD1 SER 88 HB2 0.09 0.21 0.12 -0.04 3.95 4.33 1r5tD1 SER 88 HB3 0.09 -0.04 -0.02 -0.04 3.93 3.92 1r5tD1 GLU 89 H 0.05 0.23 0.13 -0.55 8.60 8.46 1r5tD1 GLU 89 HA 0.01 0.02 0.42 -0.75 4.29 3.98 1r5tD1 GLU 89 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 1r5tD1 GLU 89 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 1r5tD1 GLU 89 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1r5tD1 GLU 89 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1r5tD1 ASP 90 H 0.03 0.11 -0.09 -0.55 8.40 7.91 1r5tD1 ASP 90 HA 0.01 0.22 0.95 -0.75 4.63 5.06 1r5tD1 ASP 90 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1r5tD1 ASP 90 HB3 0.01 0.04 0.15 -0.04 2.70 2.87 1r5tD1 GLN 91 H 0.03 0.32 -0.38 -0.55 8.47 7.89 1r5tD1 GLN 91 HA 0.02 0.10 0.54 -0.75 4.36 4.27 1r5tD1 GLN 91 HB2 0.03 0.10 -0.28 -0.04 2.15 1.96 1r5tD1 GLN 91 HB3 0.05 -0.11 -0.13 -0.04 2.02 1.78 1r5tD1 GLN 91 HG2 0.04 0.11 -0.30 -0.04 2.40 2.21 1r5tD1 GLN 91 HG3 0.03 0.01 -0.00 -0.04 2.39 2.38 1r5tD1 GLN 91 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 1r5tD1 GLN 91 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 1r5tD1 CYS 92 H 0.02 0.15 -0.02 -0.55 8.50 8.10 1r5tD1 CYS 92 HA 0.02 0.03 0.05 -0.75 4.58 3.93 1r5tD1 CYS 92 HB2 0.02 -0.02 -0.05 -0.04 2.97 2.88 1r5tD1 CYS 92 HB3 0.02 0.12 -0.30 -0.04 2.97 2.77 1r5tD1 VAL 93 H 0.03 0.37 0.07 -0.55 8.24 8.17 1r5tD1 VAL 93 HA 0.08 0.05 0.50 -0.75 4.13 4.00 1r5tD1 VAL 93 HB 0.08 -0.09 0.17 -0.04 2.12 2.23 1r5tD1 VAL 93 HG13 0.03 0.08 -0.06 -0.04 0.97 0.98 1r5tD1 VAL 93 HG23 0.12 0.00 -0.16 -0.04 0.95 0.88 1r5tD1 SER 94 H 0.06 0.14 0.14 -0.55 8.46 8.25 1r5tD1 SER 94 HA 0.05 0.20 0.74 -0.75 4.49 4.73 1r5tD1 SER 94 HB2 0.04 0.10 -0.00 -0.04 3.95 4.05 1r5tD1 SER 94 HB3 0.04 0.02 -0.05 -0.04 3.93 3.89 1r5tD1 PRO 95 HA 0.06 -0.08 0.41 -0.51 4.44 4.32 1r5tD1 PRO 95 HB2 0.08 0.09 -0.10 -0.04 2.28 2.31 1r5tD1 PRO 95 HB3 0.08 -0.08 -0.02 -0.04 2.02 1.96 1r5tD1 PRO 95 HG2 0.09 0.09 -0.04 -0.04 2.03 2.14 1r5tD1 PRO 95 HG3 0.08 0.04 -0.04 -0.04 2.03 2.06 1r5tD1 PRO 95 HD2 0.06 0.14 0.11 -0.04 3.68 3.95 1r5tD1 PRO 95 HD3 0.05 0.19 0.17 -0.04 3.65 4.02 1r5tD1 CYS 96 H 0.05 -0.02 0.15 -0.55 8.50 8.13 1r5tD1 CYS 96 HA 0.04 0.24 0.50 -0.75 4.58 4.60 1r5tD1 CYS 96 HB2 0.03 0.04 0.18 -0.04 2.97 3.17 1r5tD1 CYS 96 HB3 0.03 0.09 0.14 -0.04 2.97 3.19 1r5tD1 GLY 97 H 0.04 0.20 0.16 -0.55 8.43 8.28 1r5tD1 GLY 97 HA2 0.06 0.19 0.37 -0.51 4.01 4.11 1r5tD1 GLY 97 HA3 0.04 0.12 0.33 -0.51 4.01 3.99 1r5tD1 VAL 98 H 0.05 0.05 -0.19 -0.55 8.24 7.61 1r5tD1 VAL 98 HA 0.09 0.16 0.39 -0.75 4.13 4.02 1r5tD1 VAL 98 HB 0.05 -0.10 0.03 -0.04 2.12 2.06 1r5tD1 VAL 98 HG13 0.09 0.04 -0.06 -0.04 0.97 0.99 1r5tD1 VAL 98 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 1r5tD1 CYS 99 H 0.07 0.08 -0.29 -0.55 8.50 7.81 1r5tD1 CYS 99 HA 0.12 0.10 0.45 -0.75 4.58 4.49 1r5tD1 CYS 99 HB2 0.07 0.07 0.05 -0.04 2.97 3.12 1r5tD1 CYS 99 HB3 0.08 0.05 -0.08 -0.04 2.97 2.98 1r5tD1 ARG 100 H 0.10 0.42 -0.27 -0.55 8.46 8.16 1r5tD1 ARG 100 HA 0.13 0.03 0.31 -0.75 4.34 4.05 1r5tD1 ARG 100 HB2 0.08 0.08 0.04 -0.04 1.90 2.06 1r5tD1 ARG 100 HB3 0.08 0.05 -0.11 -0.04 1.80 1.78 1r5tD1 ARG 100 HG2 0.09 -0.08 -0.12 -0.04 1.67 1.53 1r5tD1 ARG 100 HG3 0.08 0.23 -0.21 -0.04 1.67 1.73 1r5tD1 ARG 100 HD2 0.06 -0.05 -0.10 -0.04 3.22 3.08 1r5tD1 ARG 100 HD3 0.06 0.10 -0.19 -0.04 3.22 3.15 1r5tD1 GLN 101 H 0.12 0.40 -0.28 -0.55 8.47 8.16 1r5tD1 GLN 101 HA 0.07 0.08 0.37 -0.75 4.36 4.13 1r5tD1 GLN 101 HB2 0.10 0.04 0.10 -0.04 2.15 2.35 1r5tD1 GLN 101 HB3 0.13 0.08 0.09 -0.04 2.02 2.28 1r5tD1 GLN 101 HG2 0.12 -0.04 -0.02 -0.04 2.40 2.42 1r5tD1 GLN 101 HG3 0.06 0.01 -0.15 -0.04 2.39 2.28 1r5tD1 GLN 101 HE21 0.02 0.16 -0.02 -0.04 6.97 7.08 1r5tD1 GLN 101 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1r5tD1 PHE 102 H 0.28 0.24 -0.35 -0.55 8.34 7.96 1r5tD1 PHE 102 HA 0.09 0.08 0.40 -0.75 4.62 4.43 1r5tD1 PHE 102 HB2 0.10 0.09 0.12 -0.04 3.15 3.42 1r5tD1 PHE 102 HB3 0.13 0.01 0.06 -0.04 3.06 3.23 1r5tD1 PHE 102 HD2 0.20 0.01 -0.18 -0.04 7.28 7.27 1r5tD1 PHE 102 HE2 0.13 0.01 -0.07 -0.04 7.38 7.40 1r5tD1 PHE 102 HZ 0.12 0.02 -0.06 -0.04 7.32 7.37 1r5tD1 ILE 103 H 0.29 0.59 -0.11 -0.55 8.25 8.46 1r5tD1 ILE 103 HA 0.43 0.02 0.36 -0.75 4.18 4.23 1r5tD1 ILE 103 HB 0.18 0.10 0.05 -0.04 1.89 2.18 1r5tD1 ILE 103 HG12 0.29 -0.05 -0.09 -0.04 1.49 1.60 1r5tD1 ILE 103 HG13 0.26 0.22 0.03 -0.04 1.21 1.69 1r5tD1 ILE 103 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 1r5tD1 ILE 103 HD13 0.20 -0.05 -0.18 -0.04 0.88 0.81 1r5tD1 ASN 104 H 0.07 0.54 -0.24 -0.55 8.53 8.36 1r5tD1 ASN 104 HA -0.04 -0.02 0.28 -0.75 4.76 4.22 1r5tD1 ASN 104 HB2 0.02 0.08 0.08 -0.04 2.88 3.02 1r5tD1 ASN 104 HB3 -0.03 0.13 0.03 -0.04 2.79 2.88 1r5tD1 ASN 104 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.86 1r5tD1 ASN 104 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.59 1r5tD1 GLU 105 H -0.18 0.27 -0.69 -0.55 8.60 7.46 1r5tD1 GLU 105 HA -0.40 0.03 0.39 -0.75 4.29 3.55 1r5tD1 GLU 105 HB2 -0.47 0.02 0.10 -0.04 2.09 1.69 1r5tD1 GLU 105 HB3 -0.95 0.17 0.08 -0.04 1.99 1.26 1r5tD1 GLU 105 HG2 -1.01 -0.06 -0.01 -0.04 2.34 1.22 1r5tD1 GLU 105 HG3 -1.25 0.01 -0.06 -0.04 2.34 1.00 1r5tD1 PHE 106 H -0.22 0.42 -0.20 -0.55 8.34 7.79 1r5tD1 PHE 106 HA -0.38 0.26 1.10 -0.75 4.62 4.83 1r5tD1 PHE 106 HB2 -1.12 -0.02 -0.00 -0.04 3.15 1.97 1r5tD1 PHE 106 HB3 -1.14 -0.03 0.04 -0.04 3.06 1.89 1r5tD1 PHE 106 HD2 -0.18 0.13 0.03 -0.04 7.28 7.22 1r5tD1 PHE 106 HE2 -0.32 -0.03 -0.02 -0.04 7.38 6.97 1r5tD1 PHE 106 HZ -0.18 -0.05 -0.04 -0.04 7.32 7.01 1r5tD1 VAL 107 H -0.24 0.32 0.01 -0.55 8.24 7.78 1r5tD1 VAL 107 HA -0.30 0.14 1.08 -0.75 4.13 4.29 1r5tD1 VAL 107 HB -0.38 -0.07 0.07 -0.04 2.12 1.70 1r5tD1 VAL 107 HG13 -0.82 -0.00 -0.18 -0.04 0.97 -0.08 1r5tD1 VAL 107 HG23 -0.17 0.07 -0.24 -0.04 0.95 0.57 1r5tD1 VAL 108 H -0.01 0.10 0.15 -0.55 8.24 7.93 1r5tD1 VAL 108 HA -0.03 0.20 0.56 -0.75 4.13 4.12 1r5tD1 VAL 108 HB 0.02 -0.07 0.14 -0.04 2.12 2.17 1r5tD1 VAL 108 HG13 -0.01 0.03 0.05 -0.04 0.97 1.00 1r5tD1 VAL 108 HG23 0.10 -0.04 -0.05 -0.04 0.95 0.92 1r5tD1 LYS 109 H 0.01 0.19 0.17 -0.55 8.42 8.24 1r5tD1 LYS 109 HA 0.05 0.13 0.38 -0.75 4.32 4.12 1r5tD1 LYS 109 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1r5tD1 LYS 109 HB3 0.01 0.11 0.14 -0.04 1.79 2.01 1r5tD1 LYS 109 HG2 0.02 -0.06 0.14 -0.04 1.46 1.52 1r5tD1 LYS 109 HG3 0.03 0.01 -0.07 -0.04 1.46 1.38 1r5tD1 LYS 109 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1r5tD1 LYS 109 HD3 0.00 0.05 0.04 -0.04 1.68 1.74 1r5tD1 LYS 109 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1r5tD1 LYS 109 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1r5tD1 ASP 110 H 0.06 0.07 -0.28 -0.55 8.40 7.71 1r5tD1 ASP 110 HA 0.06 0.10 0.63 -0.75 4.63 4.65 1r5tD1 ASP 110 HB2 0.05 0.00 0.02 -0.04 2.71 2.74 1r5tD1 ASP 110 HB3 0.04 0.06 0.10 -0.04 2.70 2.86 1r5tD1 PHE 111 H 0.23 0.39 -0.44 -0.55 8.34 7.96 1r5tD1 PHE 111 HA 0.06 0.17 0.36 -0.75 4.62 4.45 1r5tD1 PHE 111 HB2 0.06 -0.07 0.07 -0.04 3.15 3.17 1r5tD1 PHE 111 HB3 0.07 -0.06 0.04 -0.04 3.06 3.06 1r5tD1 PHE 111 HD2 0.12 0.02 -0.24 -0.04 7.28 7.14 1r5tD1 PHE 111 HE2 0.21 -0.12 -0.44 -0.04 7.38 6.98 1r5tD1 PHE 111 HZ 0.19 -0.01 -0.44 -0.04 7.32 7.02 1r5tD1 PRO 112 HA -0.12 0.06 0.55 -0.51 4.44 4.41 1r5tD1 PRO 112 HB2 -0.15 -0.04 -0.03 -0.04 2.28 2.02 1r5tD1 PRO 112 HB3 -0.10 0.01 0.06 -0.04 2.02 1.95 1r5tD1 PRO 112 HG2 -0.36 -0.13 0.30 -0.04 2.03 1.80 1r5tD1 PRO 112 HG3 -0.13 0.08 0.10 -0.04 2.03 2.04 1r5tD1 PRO 112 HD2 -0.32 0.18 0.24 -0.04 3.68 3.73 1r5tD1 PRO 112 HD3 -0.09 0.22 0.27 -0.04 3.65 4.01 1r5tD1 ILE 113 H -0.07 0.53 0.26 -0.55 8.25 8.42 1r5tD1 ILE 113 HA -0.08 0.17 1.00 -0.75 4.18 4.51 1r5tD1 ILE 113 HB 0.05 0.11 0.16 -0.04 1.89 2.17 1r5tD1 ILE 113 HG12 0.29 -0.01 -0.14 -0.04 1.49 1.59 1r5tD1 ILE 113 HG13 0.17 0.04 -0.43 -0.04 1.21 0.95 1r5tD1 ILE 113 HG23 0.08 -0.03 -0.19 -0.04 0.93 0.75 1r5tD1 ILE 113 HD13 0.23 -0.02 -0.15 -0.04 0.88 0.91 1r5tD1 VAL 114 H -0.04 0.80 0.40 -0.55 8.24 8.85 1r5tD1 VAL 114 HA -0.02 0.17 0.94 -0.75 4.13 4.47 1r5tD1 VAL 114 HB -0.02 -0.04 0.20 -0.04 2.12 2.21 1r5tD1 VAL 114 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1r5tD1 VAL 114 HG23 -0.05 -0.00 -0.08 -0.04 0.95 0.78 1r5tD1 MET 115 H 0.00 0.70 0.45 -0.55 8.47 9.08 1r5tD1 MET 115 HA 0.01 0.19 1.18 -0.75 4.52 5.14 1r5tD1 MET 115 HB2 0.02 -0.10 0.11 -0.04 2.15 2.14 1r5tD1 MET 115 HB3 0.03 0.27 -0.02 -0.04 2.03 2.27 1r5tD1 MET 115 HG2 0.04 0.02 -0.03 -0.04 2.63 2.62 1r5tD1 MET 115 HG3 0.02 -0.08 -0.47 -0.04 2.56 2.00 1r5tD1 MET 115 HE3 0.02 0.03 -0.12 -0.04 2.10 1.99 1r5tD1 LEU 116 H 0.01 0.80 0.53 -0.55 8.37 9.16 1r5tD1 LEU 116 HA 0.00 0.30 1.21 -0.75 4.35 5.11 1r5tD1 LEU 116 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1r5tD1 LEU 116 HB3 -0.01 -0.06 0.21 -0.04 1.64 1.74 1r5tD1 LEU 116 HG -0.01 -0.04 -0.16 -0.04 1.64 1.39 1r5tD1 LEU 116 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1r5tD1 LEU 116 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1r5tD1 ASN 117 H 0.00 0.23 0.26 -0.55 8.53 8.47 1r5tD1 ASN 117 HA 0.01 0.23 0.66 -0.75 4.76 4.91 1r5tD1 ASN 117 HB2 0.01 0.23 0.10 -0.04 2.88 3.18 1r5tD1 ASN 117 HB3 0.01 -0.08 -0.16 -0.04 2.79 2.52 1r5tD1 ASN 117 HD21 -0.00 -0.12 0.09 -0.04 7.03 6.96 1r5tD1 ASN 117 HD22 0.00 0.84 0.27 -0.04 7.74 8.81 1r5tD1 SER 118 H -0.01 0.58 0.18 -0.55 8.46 8.66 1r5tD1 SER 118 HA -0.05 0.27 0.37 -0.75 4.49 4.32 1r5tD1 SER 118 HB2 -0.06 0.03 0.04 -0.04 3.95 3.92 1r5tD1 SER 118 HB3 -0.05 -0.12 -0.12 -0.04 3.93 3.60 1r5tD1 THR 119 H -0.01 -0.03 -0.23 -0.55 8.28 7.47 1r5tD1 THR 119 HA -0.02 0.29 0.85 -0.75 4.39 4.75 1r5tD1 THR 119 HB -0.01 0.05 0.07 -0.04 4.32 4.40 1r5tD1 THR 119 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1r5tD1 GLY 120 H -0.01 0.09 -0.10 -0.55 8.43 7.87 1r5tD1 GLY 120 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1r5tD1 GLY 120 HA3 -0.01 0.21 0.61 -0.51 4.01 4.30 1r5tD1 SER 121 H -0.01 -0.03 -0.16 -0.55 8.46 7.72 1r5tD1 SER 121 HA -0.00 0.16 0.44 -0.75 4.49 4.34 1r5tD1 SER 121 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 1r5tD1 SER 121 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 1r5tD1 ARG 122 H -0.00 -0.05 -0.10 -0.55 8.46 7.75 1r5tD1 ARG 122 HA 0.00 0.24 0.90 -0.75 4.34 4.73 1r5tD1 ARG 122 HB2 0.01 -0.14 0.00 -0.04 1.90 1.73 1r5tD1 ARG 122 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 1r5tD1 ARG 122 HG2 0.00 0.13 -0.16 -0.04 1.67 1.60 1r5tD1 ARG 122 HG3 0.00 -0.11 -0.15 -0.04 1.67 1.37 1r5tD1 ARG 122 HD2 0.01 -0.10 -0.18 -0.04 3.22 2.91 1r5tD1 ARG 122 HD3 0.01 0.05 -0.08 -0.04 3.22 3.16 1r5tD1 SER 123 H 0.00 0.26 0.18 -0.55 8.46 8.36 1r5tD1 SER 123 HA 0.00 0.35 1.01 -0.75 4.49 5.09 1r5tD1 SER 123 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.87 1r5tD1 SER 123 HB3 -0.00 0.05 -0.19 -0.04 3.93 3.75 1r5tD1 LYS 124 H 0.00 0.54 0.35 -0.55 8.42 8.76 1r5tD1 LYS 124 HA 0.00 0.12 0.83 -0.75 4.32 4.52 1r5tD1 LYS 124 HB2 0.01 -0.03 -0.15 -0.04 1.87 1.66 1r5tD1 LYS 124 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 1r5tD1 LYS 124 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 1r5tD1 LYS 124 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 1r5tD1 LYS 124 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1r5tD1 LYS 124 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1r5tD1 LYS 124 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1r5tD1 LYS 124 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 1r5tD1 VAL 125 H 0.00 0.20 0.19 -0.55 8.24 8.08 1r5tD1 VAL 125 HA -0.01 0.34 1.25 -0.75 4.13 4.96 1r5tD1 VAL 125 HB -0.01 -0.01 0.08 -0.04 2.12 2.13 1r5tD1 VAL 125 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 1r5tD1 VAL 125 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.76 1r5tD1 MET 126 H -0.00 0.62 0.33 -0.55 8.47 8.87 1r5tD1 MET 126 HA 0.01 0.07 0.72 -0.75 4.52 4.56 1r5tD1 MET 126 HB2 0.03 0.03 -0.01 -0.04 2.15 2.15 1r5tD1 MET 126 HB3 0.03 0.04 -0.01 -0.04 2.03 2.04 1r5tD1 MET 126 HG2 0.02 -0.00 0.06 -0.04 2.63 2.67 1r5tD1 MET 126 HG3 0.01 0.00 -0.45 -0.04 2.56 2.08 1r5tD1 MET 126 HE3 0.03 -0.00 -0.13 -0.04 2.10 1.95 1r5tD1 THR 127 H 0.02 0.08 0.14 -0.55 8.28 7.97 1r5tD1 THR 127 HA 0.03 0.33 0.56 -0.75 4.39 4.55 1r5tD1 THR 127 HB 0.06 0.19 0.16 -0.04 4.32 4.68 1r5tD1 THR 127 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 1r5tD1 MET 128 H 0.15 0.46 0.13 -0.55 8.47 8.67 1r5tD1 MET 128 HA 0.15 0.03 0.34 -0.75 4.52 4.29 1r5tD1 MET 128 HB2 0.30 0.04 0.03 -0.04 2.15 2.47 1r5tD1 MET 128 HB3 0.15 0.01 0.12 -0.04 2.03 2.27 1r5tD1 MET 128 HG2 0.06 0.10 -0.22 -0.04 2.63 2.53 1r5tD1 MET 128 HG3 0.07 -0.01 -0.32 -0.04 2.56 2.26 1r5tD1 MET 128 HE3 0.09 0.01 -0.03 -0.04 2.10 2.13 1r5tD1 GLY 129 H 0.07 0.59 0.07 -0.55 8.43 8.61 1r5tD1 GLY 129 HA2 0.04 0.13 0.29 -0.51 4.01 3.96 1r5tD1 GLY 129 HA3 0.04 -0.01 0.25 -0.51 4.01 3.78 1r5tD1 GLU 130 H 0.04 0.08 -0.43 -0.55 8.60 7.76 1r5tD1 GLU 130 HA 0.03 0.06 0.48 -0.75 4.29 4.11 1r5tD1 GLU 130 HB2 0.03 0.08 0.09 -0.04 2.09 2.25 1r5tD1 GLU 130 HB3 0.03 0.03 -0.03 -0.04 1.99 1.97 1r5tD1 GLU 130 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1r5tD1 GLU 130 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.26 1r5tD1 LEU 131 H 0.06 0.42 -0.20 -0.55 8.37 8.10 1r5tD1 LEU 131 HA 0.04 0.05 0.51 -0.75 4.35 4.19 1r5tD1 LEU 131 HB2 0.08 0.10 0.06 -0.04 1.64 1.83 1r5tD1 LEU 131 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.55 1r5tD1 LEU 131 HG 0.05 -0.01 -0.11 -0.04 1.64 1.52 1r5tD1 LEU 131 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.86 1r5tD1 LEU 131 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 1r5tD1 LEU 132 H 0.05 0.42 -0.32 -0.55 8.37 7.98 1r5tD1 LEU 132 HA 0.04 0.16 0.73 -0.75 4.35 4.53 1r5tD1 LEU 132 HB2 0.06 -0.07 -0.22 -0.04 1.64 1.37 1r5tD1 LEU 132 HB3 0.05 -0.01 0.08 -0.04 1.64 1.72 1r5tD1 LEU 132 HG 0.05 0.04 -0.14 -0.04 1.64 1.55 1r5tD1 LEU 132 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1r5tD1 LEU 132 HD23 0.05 -0.03 -0.20 -0.04 0.89 0.68 1r5tD1 PRO 133 HA 0.02 0.04 0.51 -0.51 4.44 4.51 1r5tD1 PRO 133 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.20 1r5tD1 PRO 133 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1r5tD1 PRO 133 HG2 0.02 -0.03 0.02 -0.04 2.03 2.00 1r5tD1 PRO 133 HG3 0.03 0.15 0.05 -0.04 2.03 2.21 1r5tD1 PRO 133 HD2 0.03 0.03 -0.00 -0.04 3.68 3.70 1r5tD1 PRO 133 HD3 0.03 0.20 -0.63 -0.04 3.65 3.21 1r5tD1 MET 134 H 0.02 0.08 0.17 -0.55 8.47 8.20 1r5tD1 MET 134 HA 0.02 -0.01 0.33 -0.75 4.52 4.10 1r5tD1 MET 134 HB2 0.03 0.16 -0.11 -0.04 2.15 2.18 1r5tD1 MET 134 HB3 0.03 -0.01 0.14 -0.04 2.03 2.15 1r5tD1 MET 134 HG2 0.01 -0.01 0.03 -0.04 2.63 2.63 1r5tD1 MET 134 HG3 0.02 -0.06 -0.15 -0.04 2.56 2.32 1r5tD1 MET 134 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 1r5tD1 ALA 135 H 0.02 0.06 -0.19 -0.55 8.40 7.75 1r5tD1 ALA 135 HA 0.06 -0.01 0.21 -0.75 4.34 3.84 1r5tD1 ALA 135 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1r5tD1 PHE 136 H 0.17 0.04 0.05 -0.55 8.34 8.05 1r5tD1 PHE 136 HA -0.02 0.16 0.33 -0.75 4.62 4.33 1r5tD1 PHE 136 HB2 -0.01 0.04 0.06 -0.04 3.15 3.19 1r5tD1 PHE 136 HB3 -0.02 -0.02 0.10 -0.04 3.06 3.08 1r5tD1 PHE 136 HD2 -0.02 0.01 0.02 -0.04 7.28 7.25 1r5tD1 PHE 136 HE2 -0.03 -0.01 0.00 -0.04 7.38 7.30 1r5tD1 PHE 136 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24